YHJ
Summary
| Name: | benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate |
| Formula: | C23 H31 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 429.509 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (3~{S},6~{a}~{R})-3-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C23H31N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,16-20,27H,4,7-14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | BQHAUUUZCGWWEE-HVTWWXFQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)OCc4ccccc4 |
| SMILES | CACTVS | 3.385 | OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)OCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2C[C@@H]3CCCC3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)CO |
